GENERAL INFO

Title: /45 45_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474913
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN4O2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.958365966 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9616 -2.0699 1.2227 7.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3560 -91.7028 -97.7128 -5.8288 -8.7084 -5.0213

JOB |

Energies

Energy Value Units
SCF Done: -782.958365966 Eh
Zero-point correction 0.247268 Eh
Thermal correction to Energy 0.263333 Eh
Thermal correction to Enthalpy 0.264277 Eh
Thermal correction to Gibbs Free Energy 0.201947 Eh
Sum of electronic and zero-point Energies -782.711098 Eh
Sum of electronic and thermal Energies -782.695033 Eh
Sum of electronic and thermal Enthalpies -782.694089 Eh
Sum of electronic and thermal Free Energies -782.756419 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9616 -2.0699 1.2227 7.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3560 -91.7028 -97.7128 -5.8288 -8.7084 -5.0213

JOB |

Energies

Energy Value Units
SCF Done: -783.819409931 Eh

Energy Value Units
HF -783.8194099 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0045 -1.8971 1.2389 7.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1371 -92.0744 -98.6083 -6.5732 -8.9739 -4.9008

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